REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3i8h_1_R DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.290 177.300 -0.017 0.000 1.155 2 P CA 0.000 63.082 63.100 -0.030 0.000 0.800 2 P CB 0.000 31.682 31.700 -0.031 0.000 0.726 3 I N -0.055 120.505 120.570 -0.015 0.000 2.478 3 I HA 0.424 4.594 4.170 0.000 0.000 0.287 3 I C 0.109 176.222 176.117 -0.006 0.000 1.042 3 I CA -0.539 60.756 61.300 -0.008 0.000 1.067 3 I CB 0.621 38.616 38.000 -0.009 0.000 1.233 3 I HN 0.444 nan 8.210 nan 0.000 0.431 4 T N 2.594 117.147 114.554 -0.001 0.000 2.923 4 T HA 0.064 4.414 4.350 0.000 0.000 0.304 4 T C 1.063 175.763 174.700 0.000 0.000 1.044 4 T CA -0.060 62.040 62.100 -0.000 0.000 1.141 4 T CB 0.856 69.725 68.868 0.003 0.000 1.023 4 T HN 0.749 nan 8.240 nan 0.000 0.533 5 K N 1.626 122.026 120.400 -0.001 0.000 2.113 5 K HA -0.176 4.144 4.320 0.000 0.000 0.208 5 K C 2.340 178.942 176.600 0.003 0.000 1.047 5 K CA 1.875 58.162 56.287 -0.000 0.000 0.928 5 K CB -0.046 32.453 32.500 -0.001 0.000 0.716 5 K HN 0.720 nan 8.250 nan 0.000 0.446 6 E N 0.967 121.169 120.200 0.004 0.000 2.012 6 E HA -0.248 4.102 4.350 0.000 0.000 0.197 6 E C 1.970 178.576 176.600 0.010 0.000 1.007 6 E CA 1.157 57.561 56.400 0.006 0.000 0.816 6 E CB -0.494 29.209 29.700 0.006 0.000 0.762 6 E HN 0.392 nan 8.360 nan 0.000 0.451 7 E N 1.284 121.491 120.200 0.011 0.000 2.136 7 E HA -0.280 4.070 4.350 0.000 0.000 0.208 7 E C 2.109 178.722 176.600 0.022 0.000 1.035 7 E CA 2.524 58.934 56.400 0.016 0.000 0.838 7 E CB -0.026 29.682 29.700 0.013 0.000 0.748 7 E HN 0.356 nan 8.360 nan 0.000 0.459 8 K N -0.346 120.062 120.400 0.014 0.000 2.031 8 K HA -0.140 4.180 4.320 0.000 0.000 0.205 8 K C 2.221 178.834 176.600 0.022 0.000 1.049 8 K CA 0.937 57.233 56.287 0.014 0.000 0.939 8 K CB -0.250 32.251 32.500 0.002 0.000 0.717 8 K HN 0.006 nan 8.250 nan 0.000 0.438 9 Q N 1.528 121.338 119.800 0.016 0.000 2.112 9 Q HA -0.186 4.154 4.340 0.000 0.000 0.206 9 Q C 2.106 178.121 176.000 0.026 0.000 0.987 9 Q CA 1.797 57.610 55.803 0.016 0.000 0.858 9 Q CB -0.343 28.401 28.738 0.009 0.000 0.905 9 Q HN 0.268 nan 8.270 nan 0.000 0.420 10 K N 0.608 121.024 120.400 0.027 0.000 2.044 10 K HA -0.123 4.197 4.320 0.000 0.000 0.210 10 K C 1.951 178.587 176.600 0.060 0.000 1.049 10 K CA 1.451 57.756 56.287 0.030 0.000 0.927 10 K CB -0.491 32.024 32.500 0.026 0.000 0.713 10 K HN 0.077 nan 8.250 nan 0.000 0.443 11 V N 1.113 121.084 119.914 0.095 0.000 2.358 11 V HA -0.221 3.899 4.120 0.000 0.000 0.246 11 V C 2.316 178.554 176.094 0.241 0.000 1.047 11 V CA 1.972 64.393 62.300 0.201 0.000 1.035 11 V CB -0.500 31.411 31.823 0.146 0.000 0.658 11 V HN 0.269 nan 8.190 nan 0.000 0.452 12 I N 0.106 120.746 120.570 0.117 0.000 2.076 12 I HA -0.324 3.846 4.170 0.000 0.000 0.237 12 I C 2.517 178.674 176.117 0.068 0.000 1.059 12 I CA 1.800 63.149 61.300 0.083 0.000 1.317 12 I CB -0.664 37.351 38.000 0.025 0.000 1.037 12 I HN 0.294 nan 8.210 nan 0.000 0.398 13 Q N 0.133 119.952 119.800 0.032 0.000 2.561 13 Q HA -0.215 4.125 4.340 0.000 0.000 0.217 13 Q C 1.616 177.604 176.000 -0.021 0.000 0.980 13 Q CA 0.780 56.583 55.803 -0.000 0.000 0.927 13 Q CB -0.037 28.699 28.738 -0.003 0.000 0.980 13 Q HN 0.380 nan 8.270 nan 0.000 0.525 14 E N -0.685 119.514 120.200 -0.002 0.000 2.290 14 E HA 0.011 4.361 4.350 0.000 0.000 0.197 14 E C 0.487 176.891 176.600 -0.327 0.000 0.948 14 E CA 0.616 56.926 56.400 -0.152 0.000 0.895 14 E CB 0.268 29.873 29.700 -0.158 0.000 0.865 14 E HN 0.260 nan 8.360 nan 0.000 0.486 15 F N 0.400 120.325 119.950 -0.041 0.000 2.720 15 F HA 0.509 5.036 4.527 -0.000 0.000 0.301 15 F C 0.974 176.734 175.800 -0.067 0.000 1.103 15 F CA 0.087 58.061 58.000 -0.042 0.000 1.291 15 F CB -0.159 38.820 39.000 -0.035 0.000 1.086 15 F HN -0.067 nan 8.300 nan 0.000 0.592 16 A N 1.029 123.877 122.820 0.047 0.000 2.632 16 A HA -0.060 4.260 4.320 0.000 0.000 0.229 16 A C 1.433 178.952 177.584 -0.107 0.000 1.047 16 A CA 0.106 52.081 52.037 -0.102 0.000 0.754 16 A CB 0.288 19.193 19.000 -0.159 0.000 0.969 16 A HN 0.271 nan 8.150 nan 0.000 0.509 17 R N 0.343 120.718 120.500 -0.209 0.000 2.317 17 R HA 0.231 4.571 4.340 0.000 0.000 0.208 17 R C -0.818 175.568 176.300 0.144 0.000 0.914 17 R CA 0.543 56.636 56.100 -0.012 0.000 1.060 17 R CB -0.888 29.471 30.300 0.098 0.000 1.015 17 R HN 0.900 nan 8.270 nan 0.000 0.498 18 F N -3.900 116.068 119.950 0.030 0.000 2.735 18 F HA 0.312 4.839 4.527 -0.000 0.000 0.316 18 F C -3.248 172.564 175.800 0.021 0.000 1.093 18 F CA -2.739 55.273 58.000 0.020 0.000 0.989 18 F CB 0.075 39.087 39.000 0.020 0.000 1.246 18 F HN -0.263 nan 8.300 nan 0.000 0.463 19 P HA 0.339 nan 4.420 nan 0.000 0.263 19 P C 0.832 178.237 177.300 0.174 0.000 1.175 19 P CA 2.471 65.636 63.100 0.107 0.000 0.761 19 P CB 0.721 32.487 31.700 0.111 0.000 0.794 20 G N 2.493 111.319 108.800 0.044 0.000 2.279 20 G HA2 -0.229 3.731 3.960 0.000 0.000 0.223 20 G HA3 -0.229 3.731 3.960 0.000 0.000 0.223 20 G C 0.248 175.132 174.900 -0.027 0.000 1.015 20 G CA 0.026 45.172 45.100 0.076 0.000 0.621 20 G HN 0.674 nan 8.290 nan 0.000 0.506 21 D N 2.318 122.519 120.400 -0.331 0.000 2.402 21 D HA 0.382 5.022 4.640 0.000 0.000 0.268 21 D C 1.174 177.340 176.300 -0.224 0.000 1.294 21 D CA 1.219 54.903 54.000 -0.526 0.000 0.945 21 D CB 0.133 40.215 40.800 -1.196 0.000 1.112 21 D HN 0.591 nan 8.370 nan 0.000 0.517 22 T N 0.982 115.476 114.554 -0.100 0.000 3.483 22 T HA 0.558 4.908 4.350 0.000 0.000 0.258 22 T C 0.752 175.432 174.700 -0.032 0.000 1.013 22 T CA -0.297 61.770 62.100 -0.054 0.000 1.078 22 T CB 0.374 69.227 68.868 -0.024 0.000 1.111 22 T HN 0.329 nan 8.240 nan 0.000 0.538 23 G N 0.124 108.902 108.800 -0.038 0.000 4.449 23 G HA2 0.207 4.167 3.960 0.000 0.000 0.195 23 G HA3 0.207 4.167 3.960 0.000 0.000 0.195 23 G C 0.072 174.969 174.900 -0.004 0.000 0.806 23 G CA 0.036 45.127 45.100 -0.015 0.000 0.774 23 G HN 0.613 nan 8.290 nan 0.000 0.508 24 S N 0.144 115.832 115.700 -0.021 0.000 2.569 24 S HA 0.293 4.763 4.470 0.000 0.000 0.274 24 S C 2.000 176.617 174.600 0.029 0.000 1.353 24 S CA 1.098 59.305 58.200 0.011 0.000 1.023 24 S CB 0.750 63.932 63.200 -0.031 0.000 0.876 24 S HN 0.198 nan 8.310 nan 0.000 0.540 25 T N 3.674 118.272 114.554 0.074 0.000 2.652 25 T HA -0.136 4.214 4.350 0.000 0.000 0.267 25 T C 1.766 176.494 174.700 0.047 0.000 1.039 25 T CA 1.835 63.987 62.100 0.087 0.000 1.153 25 T CB -0.473 68.499 68.868 0.173 0.000 0.863 25 T HN 0.812 nan 8.240 nan 0.000 0.428 26 E N 1.193 121.425 120.200 0.053 0.000 2.097 26 E HA -0.122 4.228 4.350 0.000 0.000 0.196 26 E C 2.404 178.970 176.600 -0.058 0.000 1.000 26 E CA 0.986 57.403 56.400 0.029 0.000 0.804 26 E CB -1.104 28.658 29.700 0.102 0.000 0.740 26 E HN 0.355 nan 8.360 nan 0.000 0.454 27 V N 2.234 122.133 119.914 -0.024 0.000 2.233 27 V HA -0.322 3.798 4.120 0.000 0.000 0.247 27 V C 2.669 178.697 176.094 -0.111 0.000 1.050 27 V CA 2.367 64.631 62.300 -0.060 0.000 1.010 27 V CB -0.779 31.027 31.823 -0.028 0.000 0.637 27 V HN 0.265 nan 8.190 nan 0.000 0.444 28 Q N -0.623 119.137 119.800 -0.067 0.000 2.062 28 Q HA -0.236 4.104 4.340 0.000 0.000 0.209 28 Q C 2.312 178.254 176.000 -0.096 0.000 0.996 28 Q CA 2.295 58.059 55.803 -0.064 0.000 0.859 28 Q CB -0.637 28.081 28.738 -0.033 0.000 0.920 28 Q HN 0.535 nan 8.270 nan 0.000 0.415 29 V N 1.173 121.028 119.914 -0.097 0.000 2.219 29 V HA -0.365 3.755 4.120 0.000 0.000 0.248 29 V C 2.353 178.321 176.094 -0.211 0.000 1.053 29 V CA 2.163 64.394 62.300 -0.116 0.000 1.009 29 V CB -1.172 30.600 31.823 -0.084 0.000 0.636 29 V HN 0.516 nan 8.190 nan 0.000 0.445 30 A N -0.701 121.880 122.820 -0.397 0.000 1.908 30 A HA -0.235 4.085 4.320 0.000 0.000 0.218 30 A C 2.152 179.535 177.584 -0.335 0.000 1.181 30 A CA 2.257 53.932 52.037 -0.604 0.000 0.627 30 A CB -0.693 17.381 19.000 -1.544 0.000 0.818 30 A HN 0.453 nan 8.150 nan 0.000 0.445 31 L N -0.699 120.377 121.223 -0.246 0.000 2.127 31 L HA -0.096 4.244 4.340 0.000 0.000 0.211 31 L C 2.290 179.104 176.870 -0.093 0.000 1.089 31 L CA 1.496 56.259 54.840 -0.128 0.000 0.757 31 L CB -0.405 41.600 42.059 -0.090 0.000 0.899 31 L HN 0.430 nan 8.230 nan 0.000 0.434 32 L N -1.895 119.270 121.223 -0.097 0.000 2.068 32 L HA -0.161 4.179 4.340 0.000 0.000 0.204 32 L C 2.294 179.125 176.870 -0.066 0.000 1.076 32 L CA 1.434 56.233 54.840 -0.069 0.000 0.753 32 L CB -0.628 41.395 42.059 -0.060 0.000 0.910 32 L HN 0.193 nan 8.230 nan 0.000 0.439 33 T N 0.474 114.976 114.554 -0.087 0.000 2.685 33 T HA -0.286 4.064 4.350 0.000 0.000 0.268 33 T C 1.788 176.455 174.700 -0.054 0.000 1.034 33 T CA 1.832 63.888 62.100 -0.074 0.000 1.149 33 T CB -0.389 68.416 68.868 -0.105 0.000 0.860 33 T HN 0.174 nan 8.240 nan 0.000 0.449 34 L N 0.987 122.173 121.223 -0.063 0.000 2.012 34 L HA -0.124 4.216 4.340 0.000 0.000 0.210 34 L C 2.540 179.395 176.870 -0.024 0.000 1.073 34 L CA 1.802 56.622 54.840 -0.034 0.000 0.748 34 L CB -0.289 41.751 42.059 -0.032 0.000 0.891 34 L HN 0.087 nan 8.230 nan 0.000 0.431 35 R N -0.597 119.884 120.500 -0.032 0.000 2.092 35 R HA -0.069 4.271 4.340 0.000 0.000 0.231 35 R C 2.273 178.561 176.300 -0.020 0.000 1.119 35 R CA 1.672 57.756 56.100 -0.027 0.000 0.970 35 R CB -0.434 29.846 30.300 -0.034 0.000 0.864 35 R HN 0.432 nan 8.270 nan 0.000 0.440 36 I N 1.324 121.880 120.570 -0.023 0.000 2.090 36 I HA -0.330 3.840 4.170 0.000 0.000 0.236 36 I C 1.736 177.854 176.117 0.001 0.000 1.064 36 I CA 1.678 62.969 61.300 -0.016 0.000 1.324 36 I CB -0.523 37.464 38.000 -0.022 0.000 1.044 36 I HN 0.277 nan 8.210 nan 0.000 0.399 37 N N 0.172 118.873 118.700 0.001 0.000 2.094 37 N HA -0.209 4.531 4.740 0.000 0.000 0.191 37 N C 2.022 177.547 175.510 0.025 0.000 1.023 37 N CA 0.831 53.889 53.050 0.013 0.000 0.857 37 N CB -0.099 38.394 38.487 0.009 0.000 1.013 37 N HN 0.245 nan 8.380 nan 0.000 0.426 38 R N 1.320 121.831 120.500 0.018 0.000 2.073 38 R HA -0.024 4.316 4.340 0.000 0.000 0.234 38 R C 2.264 178.595 176.300 0.052 0.000 1.134 38 R CA 0.746 56.862 56.100 0.027 0.000 0.952 38 R CB -1.008 29.296 30.300 0.007 0.000 0.850 38 R HN 0.340 nan 8.270 nan 0.000 0.433 39 L N 0.418 121.665 121.223 0.040 0.000 2.027 39 L HA -0.159 4.181 4.340 0.000 0.000 0.206 39 L C 2.425 179.372 176.870 0.129 0.000 1.074 39 L CA 1.593 56.477 54.840 0.074 0.000 0.745 39 L CB -0.497 41.579 42.059 0.029 0.000 0.898 39 L HN 0.219 nan 8.230 nan 0.000 0.433 40 S N -0.245 115.500 115.700 0.076 0.000 2.374 40 S HA -0.300 4.170 4.470 0.000 0.000 0.227 40 S C 1.786 176.436 174.600 0.083 0.000 1.037 40 S CA 2.044 60.288 58.200 0.073 0.000 1.024 40 S CB -0.190 63.036 63.200 0.044 0.000 0.861 40 S HN 0.488 nan 8.310 nan 0.000 0.456 41 E N -0.303 119.947 120.200 0.084 0.000 2.208 41 E HA -0.083 4.267 4.350 0.000 0.000 0.193 41 E C 1.724 178.388 176.600 0.106 0.000 0.988 41 E CA 1.263 57.709 56.400 0.076 0.000 0.828 41 E CB -0.327 29.411 29.700 0.064 0.000 0.763 41 E HN 0.848 nan 8.360 nan 0.000 0.478 42 H N -0.165 118.941 119.070 0.060 0.000 2.299 42 H HA -0.013 4.543 4.556 0.000 0.000 0.302 42 H C 1.772 177.185 175.328 0.142 0.000 1.078 42 H CA 1.874 57.985 56.048 0.105 0.000 1.323 42 H CB -0.284 29.520 29.762 0.071 0.000 1.381 42 H HN 0.155 nan 8.280 nan 0.000 0.498 43 L N 0.304 121.513 121.223 -0.023 0.000 2.127 43 L HA -0.177 4.163 4.340 0.000 0.000 0.211 43 L C 2.527 179.355 176.870 -0.069 0.000 1.089 43 L CA 1.499 56.298 54.840 -0.069 0.000 0.757 43 L CB -0.401 41.717 42.059 0.099 0.000 0.899 43 L HN 0.318 nan 8.230 nan 0.000 0.434 44 K N -0.408 119.975 120.400 -0.029 0.000 2.063 44 K HA -0.162 4.158 4.320 0.000 0.000 0.208 44 K C 2.031 178.578 176.600 -0.089 0.000 1.048 44 K CA 1.327 57.593 56.287 -0.035 0.000 0.928 44 K CB -0.182 32.313 32.500 -0.009 0.000 0.713 44 K HN 0.128 nan 8.250 nan 0.000 0.442 45 V N 0.362 120.195 119.914 -0.135 0.000 2.302 45 V HA -0.159 3.961 4.120 0.000 0.000 0.243 45 V C 0.463 176.332 176.094 -0.375 0.000 1.036 45 V CA 1.350 63.502 62.300 -0.246 0.000 1.020 45 V CB -0.435 31.213 31.823 -0.291 0.000 0.657 45 V HN 0.279 nan 8.190 nan 0.000 0.453 46 H N 0.926 119.826 119.070 -0.283 0.000 2.820 46 H HA 0.221 4.777 4.556 0.000 0.000 0.248 46 H C 1.231 176.419 175.328 -0.233 0.000 1.714 46 H CA -0.302 55.581 56.048 -0.275 0.000 1.334 46 H CB 0.111 29.633 29.762 -0.400 0.000 1.693 46 H HN 0.178 nan 8.280 nan 0.000 0.548 47 K N 1.168 121.505 120.400 -0.106 0.000 2.160 47 K HA -0.143 4.177 4.320 0.000 0.000 0.206 47 K C 1.171 177.654 176.600 -0.196 0.000 1.047 47 K CA 1.003 57.229 56.287 -0.102 0.000 0.930 47 K CB 0.193 32.652 32.500 -0.068 0.000 0.720 47 K HN 0.340 nan 8.250 nan 0.000 0.450 48 K N 1.099 121.375 120.400 -0.207 0.000 2.361 48 K HA -0.044 4.276 4.320 0.000 0.000 0.196 48 K C 0.315 176.618 176.600 -0.495 0.000 1.039 48 K CA 0.286 56.339 56.287 -0.390 0.000 1.001 48 K CB -0.272 32.157 32.500 -0.119 0.000 0.795 48 K HN 0.129 nan 8.250 nan 0.000 0.495 49 D N 1.477 121.745 120.400 -0.220 0.000 2.541 49 D HA -0.057 4.583 4.640 0.000 0.000 0.231 49 D C 0.949 177.246 176.300 -0.005 0.000 1.163 49 D CA 0.250 54.218 54.000 -0.053 0.000 1.077 49 D CB -0.015 40.817 40.800 0.053 0.000 1.110 49 D HN 0.090 nan 8.370 nan 0.000 0.499 50 H N 1.673 120.864 119.070 0.203 0.000 2.389 50 H HA -0.097 4.459 4.556 -0.000 0.000 0.299 50 H C 1.211 176.656 175.328 0.196 0.000 1.081 50 H CA 1.186 57.331 56.048 0.162 0.000 1.345 50 H CB -0.103 29.696 29.762 0.061 0.000 1.393 50 H HN 0.566 nan 8.280 nan 0.000 0.520 51 H N 0.634 119.818 119.070 0.189 0.000 2.289 51 H HA -0.104 4.452 4.556 -0.000 0.000 0.296 51 H C 2.458 177.854 175.328 0.112 0.000 1.091 51 H CA 1.803 57.927 56.048 0.127 0.000 1.274 51 H CB -0.270 29.540 29.762 0.080 0.000 1.364 51 H HN 0.152 nan 8.280 nan 0.000 0.490 52 S N -0.485 115.361 115.700 0.243 0.000 2.419 52 S HA -0.196 4.274 4.470 0.000 0.000 0.233 52 S C 1.993 176.678 174.600 0.142 0.000 1.016 52 S CA 0.949 59.238 58.200 0.150 0.000 0.974 52 S CB -0.274 63.003 63.200 0.129 0.000 0.786 52 S HN 0.596 nan 8.310 nan 0.000 0.492 53 H N 1.884 121.023 119.070 0.114 0.000 2.421 53 H HA 0.008 4.564 4.556 0.000 0.000 0.298 53 H C 2.368 177.737 175.328 0.067 0.000 1.087 53 H CA 1.471 57.577 56.048 0.096 0.000 1.330 53 H CB -0.097 29.739 29.762 0.124 0.000 1.388 53 H HN 0.335 nan 8.280 nan 0.000 0.526 54 R N 0.179 120.760 120.500 0.134 0.000 2.082 54 R HA -0.116 4.224 4.340 0.000 0.000 0.234 54 R C 2.625 178.915 176.300 -0.016 0.000 1.136 54 R CA 1.634 57.770 56.100 0.059 0.000 0.935 54 R CB -0.786 29.547 30.300 0.054 0.000 0.842 54 R HN 0.375 nan 8.270 nan 0.000 0.430 55 G N 1.855 110.658 108.800 0.005 0.000 2.631 55 G HA2 -0.371 3.589 3.960 0.000 0.000 0.219 55 G HA3 -0.371 3.589 3.960 0.000 0.000 0.219 55 G C 1.360 176.226 174.900 -0.056 0.000 1.214 55 G CA 1.194 46.285 45.100 -0.016 0.000 0.785 55 G HN 0.380 nan 8.290 nan 0.000 0.596 56 L N 0.584 121.753 121.223 -0.090 0.000 2.010 56 L HA -0.155 4.185 4.340 0.000 0.000 0.219 56 L C 2.810 179.587 176.870 -0.155 0.000 1.077 56 L CA 1.879 56.638 54.840 -0.136 0.000 0.773 56 L CB -0.602 41.325 42.059 -0.220 0.000 0.892 56 L HN 0.292 nan 8.230 nan 0.000 0.436 57 L N -1.595 119.497 121.223 -0.218 0.000 2.137 57 L HA -0.312 4.028 4.340 0.000 0.000 0.213 57 L C 2.477 179.305 176.870 -0.069 0.000 1.085 57 L CA 1.907 56.662 54.840 -0.142 0.000 0.760 57 L CB -0.382 41.617 42.059 -0.099 0.000 0.893 57 L HN 0.459 nan 8.230 nan 0.000 0.434 58 M N -1.305 118.261 119.600 -0.057 0.000 2.074 58 M HA -0.208 4.272 4.480 0.000 0.000 0.258 58 M C 2.390 178.668 176.300 -0.035 0.000 1.083 58 M CA 1.675 56.954 55.300 -0.035 0.000 1.128 58 M CB -0.504 32.080 32.600 -0.027 0.000 1.301 58 M HN 0.143 nan 8.290 nan 0.000 0.417 59 M N 0.197 119.773 119.600 -0.039 0.000 2.153 59 M HA -0.236 4.244 4.480 0.000 0.000 0.253 59 M C 2.096 178.376 176.300 -0.034 0.000 1.081 59 M CA 1.405 56.683 55.300 -0.037 0.000 1.076 59 M CB -1.068 31.508 32.600 -0.040 0.000 1.350 59 M HN 0.159 nan 8.290 nan 0.000 0.401 60 V N 0.086 119.977 119.914 -0.039 0.000 2.358 60 V HA -0.142 3.978 4.120 0.000 0.000 0.246 60 V C 2.629 178.714 176.094 -0.016 0.000 1.047 60 V CA 2.153 64.435 62.300 -0.029 0.000 1.035 60 V CB -1.522 30.280 31.823 -0.036 0.000 0.658 60 V HN 0.633 nan 8.190 nan 0.000 0.452 61 G N -1.169 107.620 108.800 -0.018 0.000 2.402 61 G HA2 -0.293 3.667 3.960 0.000 0.000 0.216 61 G HA3 -0.293 3.667 3.960 0.000 0.000 0.216 61 G C 1.519 176.415 174.900 -0.006 0.000 1.162 61 G CA 0.928 46.023 45.100 -0.009 0.000 0.777 61 G HN 0.511 nan 8.290 nan 0.000 0.539 62 Q N 0.056 119.849 119.800 -0.012 0.000 2.020 62 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 62 Q C 2.555 178.553 176.000 -0.004 0.000 0.982 62 Q CA 1.738 57.533 55.803 -0.012 0.000 0.838 62 Q CB -0.224 28.502 28.738 -0.019 0.000 0.899 62 Q HN 0.461 nan 8.270 nan 0.000 0.423 63 R N 0.204 120.699 120.500 -0.008 0.000 2.134 63 R HA -0.279 4.061 4.340 0.000 0.000 0.248 63 R C 2.419 178.732 176.300 0.023 0.000 1.143 63 R CA 2.174 58.274 56.100 -0.000 0.000 0.957 63 R CB -0.326 29.968 30.300 -0.009 0.000 0.867 63 R HN 0.241 nan 8.270 nan 0.000 0.441 64 R N 0.120 120.633 120.500 0.022 0.000 2.070 64 R HA -0.193 4.147 4.340 0.000 0.000 0.232 64 R C 2.433 178.754 176.300 0.035 0.000 1.138 64 R CA 2.021 58.141 56.100 0.034 0.000 0.936 64 R CB -0.316 29.998 30.300 0.023 0.000 0.839 64 R HN 0.161 nan 8.270 nan 0.000 0.429 65 R N 0.085 120.598 120.500 0.022 0.000 2.134 65 R HA -0.194 4.146 4.340 0.000 0.000 0.248 65 R C 2.261 178.589 176.300 0.046 0.000 1.143 65 R CA 2.148 58.261 56.100 0.021 0.000 0.957 65 R CB -0.520 29.782 30.300 0.002 0.000 0.867 65 R HN 0.214 nan 8.270 nan 0.000 0.441 66 L N 0.076 121.327 121.223 0.048 0.000 1.994 66 L HA -0.172 4.168 4.340 0.000 0.000 0.208 66 L C 2.269 179.221 176.870 0.136 0.000 1.071 66 L CA 1.610 56.505 54.840 0.092 0.000 0.745 66 L CB -0.672 41.425 42.059 0.063 0.000 0.892 66 L HN 0.215 nan 8.230 nan 0.000 0.431 67 L N -0.810 120.473 121.223 0.101 0.000 2.089 67 L HA -0.309 4.031 4.340 0.000 0.000 0.213 67 L C 2.811 179.689 176.870 0.014 0.000 1.079 67 L CA 1.418 56.328 54.840 0.116 0.000 0.758 67 L CB -0.511 41.638 42.059 0.151 0.000 0.891 67 L HN 0.309 nan 8.230 nan 0.000 0.433 68 R N -1.101 119.408 120.500 0.015 0.000 2.115 68 R HA -0.221 4.119 4.340 0.000 0.000 0.230 68 R C 2.417 178.708 176.300 -0.014 0.000 1.111 68 R CA 1.380 57.457 56.100 -0.040 0.000 0.976 68 R CB -0.283 30.017 30.300 -0.000 0.000 0.870 68 R HN 0.280 nan 8.270 nan 0.000 0.445 69 Y N 0.941 121.206 120.300 -0.058 0.000 2.114 69 Y HA -0.241 4.309 4.550 0.000 0.000 0.284 69 Y C 1.908 177.780 175.900 -0.046 0.000 1.143 69 Y CA 1.536 59.611 58.100 -0.042 0.000 1.135 69 Y CB -0.615 37.835 38.460 -0.017 0.000 0.980 69 Y HN 0.081 nan 8.280 nan 0.000 0.499 70 L N 1.058 122.220 121.223 -0.101 0.000 1.970 70 L HA -0.259 4.081 4.340 0.000 0.000 0.212 70 L C 2.606 179.346 176.870 -0.217 0.000 1.071 70 L CA 2.542 57.288 54.840 -0.157 0.000 0.751 70 L CB -1.473 40.629 42.059 0.071 0.000 0.889 70 L HN 0.528 nan 8.230 nan 0.000 0.432 71 Q N -0.609 118.982 119.800 -0.349 0.000 2.112 71 Q HA -0.307 4.033 4.340 0.000 0.000 0.206 71 Q C 2.435 178.235 176.000 -0.333 0.000 0.987 71 Q CA 2.258 57.692 55.803 -0.615 0.000 0.858 71 Q CB -0.221 27.835 28.738 -1.136 0.000 0.905 71 Q HN 0.566 nan 8.270 nan 0.000 0.420 72 R N -0.239 120.098 120.500 -0.271 0.000 2.075 72 R HA -0.107 4.233 4.340 0.000 0.000 0.232 72 R C 1.839 178.018 176.300 -0.203 0.000 1.126 72 R CA 1.562 57.546 56.100 -0.193 0.000 0.963 72 R CB 0.060 30.282 30.300 -0.130 0.000 0.858 72 R HN 0.263 nan 8.270 nan 0.000 0.435 73 E N -0.188 119.822 120.200 -0.318 0.000 2.230 73 E HA -0.032 4.318 4.350 0.000 0.000 0.192 73 E C -0.265 176.227 176.600 -0.180 0.000 0.987 73 E CA 0.636 56.852 56.400 -0.306 0.000 0.841 73 E CB 0.386 29.738 29.700 -0.579 0.000 0.783 73 E HN 0.299 nan 8.360 nan 0.000 0.481 74 D N -0.539 119.773 120.400 -0.147 0.000 2.351 74 D HA 0.069 4.709 4.640 0.000 0.000 0.235 74 D C -2.033 174.266 176.300 -0.001 0.000 1.331 74 D CA -1.307 52.659 54.000 -0.058 0.000 0.959 74 D CB 1.726 42.505 40.800 -0.034 0.000 1.432 74 D HN -0.180 nan 8.370 nan 0.000 0.544 75 P HA -0.206 nan 4.420 nan 0.000 0.216 75 P C 1.133 178.510 177.300 0.129 0.000 1.150 75 P CA 1.109 64.246 63.100 0.061 0.000 0.843 75 P CB 0.914 32.632 31.700 0.029 0.000 0.787 76 E N 2.047 122.292 120.200 0.074 0.000 1.992 76 E HA -0.210 4.140 4.350 0.000 0.000 0.202 76 E C 2.133 178.781 176.600 0.080 0.000 1.007 76 E CA 1.575 58.013 56.400 0.064 0.000 0.857 76 E CB -1.019 28.704 29.700 0.038 0.000 0.796 76 E HN 0.131 nan 8.360 nan 0.000 0.486 77 R N 0.083 120.627 120.500 0.073 0.000 2.421 77 R HA -0.175 4.165 4.340 0.000 0.000 0.208 77 R C 1.756 178.127 176.300 0.117 0.000 1.103 77 R CA 1.157 57.303 56.100 0.077 0.000 1.065 77 R CB -0.725 29.617 30.300 0.069 0.000 0.839 77 R HN 0.386 nan 8.270 nan 0.000 0.480 78 Y N 2.129 122.431 120.300 0.003 0.000 2.190 78 Y HA 0.074 4.624 4.550 -0.000 0.000 0.290 78 Y C 2.153 178.061 175.900 0.014 0.000 1.115 78 Y CA 0.746 58.848 58.100 0.003 0.000 1.107 78 Y CB -0.141 38.313 38.460 -0.010 0.000 1.033 78 Y HN -0.141 nan 8.280 nan 0.000 0.502 79 R N 0.737 121.134 120.500 -0.172 0.000 2.133 79 R HA -0.228 4.112 4.340 0.000 0.000 0.247 79 R C 2.314 178.513 176.300 -0.170 0.000 1.151 79 R CA 1.197 57.150 56.100 -0.245 0.000 0.971 79 R CB -0.847 29.414 30.300 -0.066 0.000 0.866 79 R HN 0.472 nan 8.270 nan 0.000 0.447 80 A N 1.823 124.598 122.820 -0.075 0.000 1.830 80 A HA -0.195 4.125 4.320 0.000 0.000 0.214 80 A C 2.113 179.684 177.584 -0.023 0.000 1.218 80 A CA 1.310 53.330 52.037 -0.029 0.000 0.628 80 A CB -0.968 18.040 19.000 0.013 0.000 0.860 80 A HN 0.255 nan 8.150 nan 0.000 0.454 81 L N -0.163 121.071 121.223 0.018 0.000 2.085 81 L HA -0.242 4.098 4.340 0.000 0.000 0.218 81 L C 2.288 179.148 176.870 -0.017 0.000 1.080 81 L CA 2.464 57.343 54.840 0.065 0.000 0.776 81 L CB -0.405 41.694 42.059 0.066 0.000 0.891 81 L HN 0.564 nan 8.230 nan 0.000 0.437 82 I N -1.190 119.284 120.570 -0.160 0.000 2.163 82 I HA -0.289 3.881 4.170 0.000 0.000 0.240 82 I C 2.460 178.500 176.117 -0.128 0.000 1.081 82 I CA 1.781 62.951 61.300 -0.217 0.000 1.353 82 I CB -0.021 37.662 38.000 -0.528 0.000 1.054 82 I HN 0.461 nan 8.210 nan 0.000 0.407 83 E N 1.267 121.392 120.200 -0.126 0.000 2.047 83 E HA -0.316 4.034 4.350 0.000 0.000 0.191 83 E C 2.104 178.696 176.600 -0.015 0.000 0.987 83 E CA 1.572 57.933 56.400 -0.066 0.000 0.799 83 E CB -0.198 29.465 29.700 -0.062 0.000 0.752 83 E HN 0.208 nan 8.360 nan 0.000 0.449 84 K N -0.294 120.114 120.400 0.013 0.000 2.228 84 K HA -0.124 4.196 4.320 0.000 0.000 0.205 84 K C 1.467 178.142 176.600 0.125 0.000 1.045 84 K CA 1.532 57.868 56.287 0.081 0.000 0.931 84 K CB -0.105 32.494 32.500 0.165 0.000 0.727 84 K HN 0.292 nan 8.250 nan 0.000 0.458 85 L N -2.151 119.118 121.223 0.077 0.000 2.701 85 L HA 0.292 4.632 4.340 0.000 0.000 0.238 85 L C 0.493 177.374 176.870 0.018 0.000 1.106 85 L CA 0.011 54.886 54.840 0.058 0.000 0.898 85 L CB 0.619 42.679 42.059 0.001 0.000 1.188 85 L HN 0.319 nan 8.230 nan 0.000 0.508 86 G N 1.945 110.744 108.800 -0.000 0.000 2.623 86 G HA2 -0.199 3.761 3.960 0.000 0.000 0.281 86 G HA3 -0.199 3.761 3.960 0.000 0.000 0.281 86 G C -0.406 174.485 174.900 -0.014 0.000 1.087 86 G CA 0.029 45.124 45.100 -0.008 0.000 1.244 86 G HN 0.199 nan 8.290 nan 0.000 0.544 87 I N -0.301 120.251 120.570 -0.030 0.000 3.580 87 I HA 0.607 4.777 4.170 0.000 0.000 0.296 87 I C 0.795 176.902 176.117 -0.016 0.000 1.146 87 I CA -1.582 59.705 61.300 -0.021 0.000 1.051 87 I CB 1.031 39.016 38.000 -0.024 0.000 1.364 87 I HN 0.159 nan 8.210 nan 0.000 0.482 88 R N 1.595 122.101 120.500 0.010 0.000 3.092 88 R HA -0.145 4.196 4.340 0.000 0.000 0.245 88 R C -0.392 175.922 176.300 0.023 0.000 0.881 88 R CA 0.562 56.683 56.100 0.035 0.000 0.614 88 R CB -2.205 28.136 30.300 0.069 0.000 1.128 88 R HN 0.977 nan 8.270 nan 0.000 0.483 89 G N 0.000 108.811 108.800 0.019 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.109 45.100 0.015 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925